Diffusion models have seen wide adoption for 3D molecular generation, yet they offer no principled signal of when a generated molecule is likely to be of low quality. We propose a post-hoc method for estimating per-sample uncertainty in pretrained molecular diffusion models.
arXiv:2606. 01595v1 Announce Type: new Abstract: Bayesian inference provides a principled framework for modeling epistemic uncertainty in neural networks by treating predictions as distributions rather than deterministic values.
arXiv:2606. 13955v1 Announce Type: new Abstract: Latent diffusion is a promising framework for scalable 3D molecular generation, but it requires a latent space that remains smooth, valid, and navigable beyond posterior samples.
We introduce the Intrinsic Hybrid Latent Diffusion Model (ILDM), a generative framework that integrates probabilistic dimensionality reduction with geometry-aware diffusion on unknown manifolds. While diffusion models (DMs) have achieved state-of-the-art results in high-dimensional data synthesis, they rely on large training datasets and ignore intrinsic geometric structure.
arXiv:2607. 09277v1 Announce Type: new Abstract: Three-dimensional (3D) molecule generation has been dominated by diffusion models, which achieve strong generation quality but typically require the molecular size to be specified a priori.
arXiv:2608. 04827v1 Announce Type: cross Abstract: We introduce the Intrinsic Hybrid Latent Diffusion Model (ILDM), a generative framework that integrates probabilistic dimensionality reduction with geometry-aware diffusion on unknown manifolds.
arXiv:2604. 17838v2 Announce Type: replace Abstract: Generative modeling within constrained sets is essential for scientific and engineering applications involving physical, geometric, or safety requirements (e.
arXiv:2606. 01086v1 Announce Type: cross Abstract: Flow and diffusion models generate high-quality samples in many modalities; however, many network evaluations are required during inference due to numerical integration of an underlying differential equation.
arXiv:2607. 07232v1 Announce Type: cross Abstract: Diffusion models represent a leading paradigm for graph generation, with notable impact in domains such as molecular design.
Diffusion models represent a leading paradigm for graph generation, with notable impact in domains such as molecular design. Yet, scaling these models to large graphs remains an open problem.
arXiv:2509. 24710v2 Announce Type: replace-cross Abstract: Score-based diffusion models are a highly effective method for generating samples from a distribution of images.
arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).
arXiv:2606. 01645v1 Announce Type: cross Abstract: Diffusion models have emerged as a leading framework for deep generative modeling.